(2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C67H97N13O26P3S4+ — CID 137218487

About (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

(2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 137218487) has the molecular formula C67H97N13O26P3S4+ and a molecular weight of 1721.77 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 137218487
• Molecular Formula: C67H97N13O26P3S4+
• Molecular Weight: 1721.77 g/mol
• Exact Mass: 1720.48
• IUPAC Name: (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCCNC(=O)NCC#Cc3cn([C@H]4C[C@H](OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4nc(N)[nH]c(=O)c34)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C67H96N13O26P3S4/c1-8-78-51-25-23-47(112(92,93)94)39-49(51)66(4,5)55(78)20-12-9-13-21-56-67(6,7)50-40-48(113(95,96)97)24-26-52(50)79(56)32-16-10-14-22-57(81)70-30-35-98-37-38-99-36-31-73-64(84)101-34-27-65(2,3)111-110-45-100-33-17-11-15-28-71-63(83)72-29-18-19-46-42-80(60-59(46)61(82)76-62(68)75-60)58-41-53(102-44-74-77-69)54(104-58)43-103-108(88,89)106-109(90,91)105-107(85,86)87/h9,12-13,20-21,23-26,39-40,42,53-54,58H,8,10-11,14-17,22,27-38,41,43-45H2,1-7H3,(H12-,68,70,71,72,73,75,76,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1/t53-,54+,58+/m0/s1
• InChIKey: YEPXHGIYJGDANM-FPBZQKBKSA-O
• XLogP: 8.76
• TPSA: 554.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 46
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1721.77
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 137218487) is (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCCNC(=O)NCC#Cc3cn([C@H]4C[C@H](OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4nc(N)[nH]c(=O)c34)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is YEPXHGIYJGDANM-FPBZQKBKSA-O. The full InChI is InChI=1S/C67H96N13O26P3S4/c1-8-78-51-25-23-47(112(92,93)94)39-49(51)66(4,5)55(78)20-12-9-13-21-56-67(6,7)50-40-48(113(95,96)97)24-26-52(50)79(56)32-16-10-14-22-57(81)70-30-35-98-37-38-99-36-31-73-64(84)101-34-27-65(2,3)111-110-45-100-33-17-11-15-28-71-63(83)72-29-18-19-46-42-80(60-59(46)61(82)76-62(68)75-60)58-41-53(102-44-74-77-69)54(104-58)43-103-108(88,89)106-109(90,91)105-107(85,86)87/h9,12-13,20-21,23-26,39-40,42,53-54,58H,8,10-11,14-17,22,27-38,41,43-45H2,1-7H3,(H12-,68,70,71,72,73,75,76,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1/t53-,54+,58+/m0/s1.

What are the key properties of (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

(2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1721.77 g/mol, XLogP of 8.76, 46 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 137218487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).